{3-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

• ChemBase编号: 618458
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: n1c(c2c(occ2)C)onc1c1cc(CO)ccc1
• Canonical SMILES: OCc1cccc(c1)c1noc(n1)c1ccoc1C
• InChI: InChI=1S/C14H12N2O3/c1-9-12(5-6-18-9)14-15-13(16-19-14)11-4-2-3-10(7-11)8-17/h2-7,17H,8H2,1H3
• InChIKey: IEVHDYDYAWSCBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• IUPAC传统名: {3-[5-(2-methylfuran-3-yl)-1,2,4-oxadiazol-3-yl]phenyl}methanol
• 别名: {3-[5-(2-methyl-3-furyl)-1,2,4-oxadiazol-3-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.814264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7759807
• LogD (pH = 7.4): 2.7759807
• Log P: 2.7759807
• 摩尔折射率: 91.6658 cm^3
• 极化性: 27.09172 Å^3
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.8
• 极化表面积: 72.29 Å^2
• 可自由旋转的化学键: 3